N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide

C16H21N3O3 — CID 176658627

IUPACN-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
SMILESC=CC(=O)Nc1cccc(NC(=O)CCCCC(=O)NC)c1
InChIInChI=1S/C16H21N3O3/c1-3-14(20)18-12-7-6-8-13(11-12)19-16(22)10-5-4-9-15(21)17-2/h3,6-8,11H,1,4-5,9-10H2,2H3,(H,17,21)(H,18,20)(H,19,22)
InChIKeyCRTHGPAAKQEFEK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.06
Rot. Bonds8

About N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide

N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide (PubChem CID 176658627) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide.

Molecular Properties

Compound NameN-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
PubChem CID176658627
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
SMILESC=CC(=O)Nc1cccc(NC(=O)CCCCC(=O)NC)c1
InChIInChI=1S/C16H21N3O3/c1-3-14(20)18-12-7-6-8-13(11-12)19-16(22)10-5-4-9-15(21)17-2/h3,6-8,11H,1,4-5,9-10H2,2H3,(H,17,21)(H,18,20)(H,19,22)
InChIKeyCRTHGPAAKQEFEK-UHFFFAOYSA-N
XLogP2.06
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
N-[3-[(2-bromoacetyl)amino]phenyl]hexanamide
CID 46736711
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
N,N'-bis[3-(2-methylpropanoylamino)phenyl]decanediamide
CID 17189285
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421162
N,N'-bis[3-[(2-phenylacetyl)amino]phenyl]nonanediamide
CID 17235933
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
CID 166403610

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide?
The IUPAC name of N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide (CID 176658627) is N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide.
What is the SMILES notation for N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide?
The canonical SMILES for N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide is C=CC(=O)Nc1cccc(NC(=O)CCCCC(=O)NC)c1.
What is the InChIKey of N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide?
The InChIKey is CRTHGPAAKQEFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-14(20)18-12-7-6-8-13(11-12)19-16(22)10-5-4-9-15(21)17-2/h3,6-8,11H,1,4-5,9-10H2,2H3,(H,17,21)(H,18,20)(H,19,22).
What are the key properties of N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide?
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide has a molecular weight of 303.36 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide is sourced from PubChem (CID 176658627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).